The total and partial densities of electronic states of gold monolayer structures of different symmetry are calculated by the quantum mechanical calculations methods in the DFT approximation.
It is shown that the first coordination sphere is determinant in the formation of the fine structure and the extent of the valence bands of the monolayer gold structures under study. The peaks splitting of the TDOS curve, which leads to its finer structure, is influenced not only by the lengths of interatomic bonds but also by the mutual arrangement of atoms.
The influence of long-range interactions on the electronic structure of gold monolayers has been established. For example, for the (110) plane, a change in the atomic ordering in the third coordination sphere as a result of the introduction of a vacancy leads to noticeable changes in the TDOS curve, which indicates either a significant role of the atoms of the third coordination sphere or a significant redistribution of the interaction of d-orbitals of different symmetries of close neighbours.
A correlation between the packing density, as well as the number of neighbours in the first coordination sphere, and the width of the energy band of gold monolayers has been established.
Predicting crystal structures and properties of matter under extreme conditions via quantum mechanics: the pressure is on
